Abstract We use grand canonical Monte Carlo simulation to investigate the adsorption of a CO 2 /N 2 mixture in neutral and charged (7, 7) carbon nanotube (CNT) arrays. It is found that both the adsorption of CO 2 , and the CO 2 /N 2 selectivity are either enhanced or reduced when the charges are positive or negative. The CO 2 /N 2 selectivity in a CNT bundle carrying +0.05e charge with intertube distance of 0.335 nm exceeds 1000 for pressures up to 15 bar, which is remarkably high. It is seen that strong electrostatic interactions from neighbouring CNTs enhance the adsorption of CO 2 over N 2 , and while the adsorption of CO 2 has complex dependence on intertube distance, the CO 2 /N 2 selectivity decreases with intertube spacing. We propose a quantitative performance coefficient as an aid to assessing the efficiency of CNT bundles to separate CO 2 from flue gas, and show that a +0.05e charged bundle with intertube distance of 0.335 nm provides the best performance. Further, it is found that water vapor in flue gas imposes negligible effect on the adsorption of CO 2 and its selectivity over N 2 in the neutral and positively charged (7, 7) CNT bundles, but dramatically reduces the adsorption of CO 2 and N 2 in negatively charged bundles.

中文翻译：

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用于从烟道气中分离 CO 2 的带电碳纳米管阵列的异常高性能

摘要 我们使用正则蒙特卡罗模拟来研究 CO 2 /N 2 混合物在中性和带电 (7, 7) 碳纳米管 (CNT) 阵列中的吸附。发现当电荷为正或负时，CO 2 的吸附和CO 2 /N 2 选择性要么增强要么降低。对于高达 15 bar 的压力，携带 +0.05e 电荷且管间距离为 0.335 nm 的 CNT 束中的 CO 2 /N 2 选择性超过 1000，这是非常高的。可以看出，来自相邻碳纳米管的强静电相互作用增强了 CO 2 对 N 2 的吸附，而 CO 2 的吸附对管间距离具有复杂的依赖性，CO 2 /N 2 选择性随着管间间距而降低。我们提出了一个定量性能系数，以帮助评估 CNT 束从烟道气中分离 CO 2 的效率，并表明管间距离为 0.335 nm 的 +0.05e 带电束提供了最佳性能。此外，发现烟气中的水蒸气对中性和带正电荷的 (7, 7) CNT 束中 CO 2 的吸附及其对 N 2 的选择性的影响可以忽略不计，但显着降低了 CO 2 和 N 的吸附2 带负电荷的束。